Density functional: BMK
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.56 | 0.16 | -0.18 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.15 | 1.22 | 0.04 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -2.27 | 1.02 | -0.26 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -3.30 | 0.67 | -0.74 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.83 | 4.31 | 0.85 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.92 | 3.51 | 0.57 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -4.14 | 1.87 | -0.38 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -3.77 | 0.95 | -0.79 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.63 | 4.47 | 0.70 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.60 | 4.52 | 0.73 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -24.60 | 2.15 | -5.64 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -20.78 | 15.53 | 3.45 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -24.46 | 10.41 | -0.92 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -24.27 | 9.24 | -1.19 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.04 | 0.76 | 0.56 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.61 | 0.89 | 0.47 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -1.46 | 0.90 | 0.21 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -6.33 | 1.61 | -1.00 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -4.66 | 1.13 | -0.75 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.11 | 0.45 | 0.26 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.67 | 0.59 | 0.18 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.61 | 0.78 | 0.03 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.89 | 2.70 | 0.16 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.18 | 4.09 | 1.28 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.88 | 6.43 | 1.94 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.50 | 6.17 | 1.70 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 1.80 | 4.75 | 2.65 | ||
MD | -5.79 | 3.38 | 0.15 | |||||||
MAD | 5.93 | 3.38 | 1.02 | |||||||
RMSD | 9.63 | 4.91 | 1.58 |